Nb Interface Revealed by Molecular Dynamics Simulations.pdf

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1、D．J．Yueta1．：J．Mater．Sci．Techno1．，2011，27(8)，714718717．4．960．4．955>∞～E9∞JaQ>bJ0亡>∞、uJo．10Q>E-1亡>、Eo∞L∞Q>Ⅱ-10仁—4．965．4．960-4．970．4．965．4．975—4．970．．4．9804．9750200400600800100002004006008001000Simulationtime，×50fsSimulationlime／×5Ofs—4．950．4．955—4．960—4．965—4．970>、uJo叮-I∞△bJ0c山>∞、uJ9∞．10△0L∞c山>、Eo

2、．jQbJc_一__一Simulationlime／×50fsSimulationlime，×50fs44444——4．935999994．930455665O505．4．940．4．935．．4．9454．940—4950—4．945—4．955—4．950Simulationtime，×50fsSimuationtime／×5OfsFig．5(a)(f)Theevolutionofthetotalenergyperatomduring500to1000Kannealingupto50psalthoughrelaxationthroughlocalrearrangementisof

3、2GPa[．itisnotimpossibletoachievealocalobservedattheinterface，nodislocationemissionoc—stressclosetotheabovevalue；Hencetheinterfacecursuptothesimulationtimeof50ps(Fig．2(a))．Atinstabilityiscritica1．Inthefollowingcontext，weare600and700Kwithin5and3psrespectively，similargoingtoshowthisemissionprocess

4、indetails．emissionsarefound(Fig．2(b)andfc))．TheemittedShockleypartialshaveBurgersvectorsof1／6<112>，3．2EmissionofShockleypartialsandloopsandthedislocationlinesalignedgenerallyalong[1i0]，trailedbystackingfaults．WithinevenshortertimeatAsshownabove，asannealedathightemperature，800Kandabove，inadditio

5、ntothedislocations，par—theoriginalmisfitdislocationsattheinterfaceemittialloopsemitfromvariouslocationssimultaneouslyShockleypartialstofurtherrelaxthelocalenergyandandintersectionoccurs，resultinginmorecomplexfi—stress．Therequiredannealingtimedecreaseswithnalstructures．Itisnotedthatwheneveremiss

6、ionincreasingtemperature．Forbetterclarification，theistriggered．e．above500K，ShockleypartialsemitemissionprocessisexemplifiedinFig．3at600Kforfrommultiple{111}planesa8inFig．2(d)(SFIandatimeintervalof5ps．AtomsarecoloredaccordingSFII)，howeverwhentemperatureisnothighenough，totheirnumberofrightfcc—coo

7、rdinatedneighborsase．．600and700K，onlythoseononesetofthe{111}describedinsection2．planessurvive，whereastheothersareprohibitedfseeTheconfigurationpriortotheannealingisshownFig．3fordetails1．inFig．3(a)，withtheorientationandthelocationo